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Sr(GeAu3)3

Alexandria ALEX

Alex-ID: agm006014378 · Space group: C2/m (#12)

Basic Information

Formula
Sr(GeAu3)3
Alex-ID
agm006014378
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.45
ų
Cell a
5.5473
Å
Cell b
6.9148
Å
Cell c
7.5273
Å
α angle
84.02
°
β angle
68.38
°
γ angle
73.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(GeAu3)3
Sr
1.00 · 7.7%
Ge
3.00 · 23.1%
Au
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-46.8347
eV
Raw total energy
-46.8347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

SrAu5 Au Ge

Computed at

2023-08-09 17:08:46.855111

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014378).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006014378
data_agm006014378
_cell_length_a     5.54729
_cell_length_b     6.91478
_cell_length_c     7.52726
_cell_angle_alpha  84.01649
_cell_angle_beta   68.37809
_cell_angle_gamma  73.56675
_cell_volume       257.45202
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.68719 0.78045 0.78177 1.00000
  Au2 Au 0.31281 0.21955 0.21823 1.00000
  Au3 Au 0.53104 0.21955 0.78177 1.00000
  Au4 Au 0.46896 0.78045 0.21823 1.00000
  Au5 Au 0.69005 0.34570 0.35702 1.00000
  Au6 Au 0.30995 0.65430 0.64298 1.00000
  Au7 Au 0.95293 0.65430 0.35702 1.00000
  Au8 Au 0.04707 0.34570 0.64298 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
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